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    CAS 1575596-29-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 0975516wha, Prn-1008, (z)-, Unii-0975516wha, 1575596-30-3, 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphaz,3r)-, 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-.alpha.-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-.beta.-oxo-, (.alpha.z,3r)-
    Molecular Formula
    C36H40FN9O3
    Molecular Weight
    665.8  g/mol
    InChI Key
    LCFFREMLXLZNHE-IURUZKCNSA-N
    FDA UNII
    0975516WHA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-2-[(3R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
    2.1.2 InChI
    InChI=1S/C36H40FN9O3/c1-36(2,45-15-13-43(14-16-45)26-21-48-22-26)18-24(19-38)35(47)44-12-6-7-25(20-44)46-34-31(33(39)40-23-41-34)32(42-46)29-11-10-28(17-30(29)37)49-27-8-4-3-5-9-27/h3-5,8-11,17-18,23,25-26H,6-7,12-16,20-22H2,1-2H3,(H2,39,40,41)/b24-18-/t25-/m1/s1
    2.1.3 InChI Key
    LCFFREMLXLZNHE-IURUZKCNSA-N
    2.2 Other Identifiers
    2.2.1 UNII
    0975516WHA
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 0975516wha

    2. Prn-1008, (z)-

    3. Unii-0975516wha

    4. 1575596-30-3

    5. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-alpha-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-beta-oxo-, (alphaz,3r)-

    6. 1-piperidinepropanenitrile, 3-(4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo(3,4-d)pyrimidin-1-yl)-.alpha.-(2-methyl-2-(4-(3-oxetanyl)-1-piperazinyl)propylidene)-.beta.-oxo-, (.alpha.z,3r)-

    7. Refchem:202867

    8. 1-piperidinepropanenitrile, 3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)-1h-pyrazolo[3,4-d]pyrimidin-1-yl]-alpha-[2-methyl-2-[4-(3-oxetanyl)-1-piperazinyl]propylidene]-beta-oxo-, (alphaz,3r)-(aci)

    9. 866-250-5

    10. 1575596-29-0

    11. Chembl5278880

    12. Schembl15518202

    13. Schembl30887622

    2.4 Create Date
    2015-02-13
    3 Chemical and Physical Properties
    Molecular Weight 665.8 g/mol
    Molecular Formula C36H40FN9O3
    XLogP33.4
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count8
    Exact Mass Da
    Monoisotopic Mass Da
    Topological Polar Surface Area139
    Heavy Atom Count49
    Formal Charge0
    Complexity1230
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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